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NIH-ZINC06551010

 MMsINC code: MMs02540231
Type: Neutral
Formula: C25H37N3O4S
SMILES:   S(=O)(CC(=O)N(C(C(=O)NC1CCCCC1)C)C1CCCC1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H37N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-6-7-11-22)19(2)25(31)27-20-8-4-3-5-9-20/h12-15,19-20,22H,3-11,16-17H2,1-2H3,(H,26,29)(H,27,31)/t19-,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.654 g/mol  logS: -5.31496  SlogP: 3.29082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388824  Sterimol/B1: 3.64085  Sterimol/B2: 3.71293  Sterimol/B3: 4.56216
  Sterimol/B4: 7.95033  Sterimol/L: 24.2597 
 
 Surface and Volume Properties
  Accessible surface: 798.367  Positive charged surface: 554.216  Negative charged surface: 244.151  Volume: 458.875
  Hydrophobic surface: 658.751  Hydrophilic surface: 139.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.